Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (01): 103-106.doi: 10.3866/PKU.WHXB20090118

• ARTICLE • Previous Articles     Next Articles

Melting Behavior of (AgI)n Clusters by Molecular Dynamics Simulation

LI Xiang-Fu; CHEN Hong-Shan; MENG Fan-Shun; LIU Bai-Xing   

  1. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, P. R. China
  • Received:2008-05-12 Revised:2008-10-15 Published:2008-12-31
  • Contact: CHEN Hong-Shan

Abstract: Lowest energy structures of (AgI)n (n=3-15) clusters were investigated by using a genetic algorithmbased on empirical potential. The melting behavior of these clusters was studied by means of a microcanonical molecular dynamics simulation. Stable structures of (AgI)n clusters are mainly cages composed of four-and six-membered rings. For most (AgI)n clusters molecular dynamics simulation shows that the fluctuation of atomic distances and kinetic energies increases with increasing temperature and the structures gradually melt within a larger temperature range. The (AgI)6 cluster has high symmetry and it melts in a narrow temperature range. For the (AgI)5 cluster the most stable cage structure may transforminto a ring structure of higher energy before melting which results in negative heat capacity.

Key words: (AgI)n cluster, Ground state structure, Melting behavior, Molecular dynamics


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